Information card for entry 4512737

Structure parameters

• Formula: C7 H6 Br4 N2 S
• Calculated formula: C7 H6 Br4 N2 S
• Title of publication: Tunable Interaction Strength and Nature of the S···Br Halogen Bonds in [(Thione)Br2] Systems
• Authors of publication: Koskinen, Laura; Jääskeläinen, Sirpa; Hirva, Pipsa; Haukka, Matti
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1160
• a: 8.2516 ± 0.0003 Å
• b: 8.6933 ± 0.0002 Å
• c: 8.9277 ± 0.0003 Å
• α: 98.4 ± 0.003°
• β: 113.166 ± 0.003°
• γ: 92.397 ± 0.002°
• Cell volume: 578.98 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No